(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C23H24ClN3O — CID 92747463

IUPAC(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2C(C)C)cc1Cl
InChIInChI=1S/C23H24ClN3O/c1-15(2)22-21-9-6-12-26(21)20-8-5-4-7-17(20)14-27(22)23(28)25-18-11-10-16(3)19(24)13-18/h4-13,15,22H,14H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeySFQUSCPTTKLUNV-JOCHJYFZSA-N
MW393.92 g/mol
LogP6.18
Rot. Bonds2

About (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747463) has the molecular formula C23H24ClN3O and a molecular weight of 393.92 g/mol. Its IUPAC name is (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747463
Molecular FormulaC23H24ClN3O
Molecular Weight393.92 g/mol
Exact Mass393.16
IUPAC Name(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2C(C)C)cc1Cl
InChIInChI=1S/C23H24ClN3O/c1-15(2)22-21-9-6-12-26(21)20-8-5-4-7-17(20)14-27(22)23(28)25-18-11-10-16(3)19(24)13-18/h4-13,15,22H,14H2,1-3H3,(H,25,28)/t22-/m1/s1
InChIKeySFQUSCPTTKLUNV-JOCHJYFZSA-N
XLogP6.18
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.92
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R)-N-(3-chloro-4-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748315
(4R)-N-(4-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747503
(4S)-N-(3-chloro-2-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747488
(4R)-N-(3-chloro-4-methylphenyl)-4-(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723834
N-(2-bromophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790235
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121
N-(2-ethylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790285
(4R)-4-(3-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748559
(4S)-N-(4-bromo-2-fluorophenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747490
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4S)-N-(4-chlorophenyl)-4-methyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747644
(4R)-N-(4-methylphenyl)-4-(4-propan-2-ylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723920

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747463) is (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1ccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2C(C)C)cc1Cl.
What is the InChIKey of (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is SFQUSCPTTKLUNV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H24ClN3O/c1-15(2)22-21-9-6-12-26(21)20-8-5-4-7-17(20)14-27(22)23(28)25-18-11-10-16(3)19(24)13-18/h4-13,15,22H,14H2,1-3H3,(H,25,28)/t22-/m1/s1.
What are the key properties of (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 393.92 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-chloro-4-methylphenyl)-4-propan-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).